CID 54714069

Schembl6606643

Structural Information

Molecular Formula
C29H30O3S
SMILES
CCCCC1(CC(=C(C(=O)O1)SCCC2=CC=CC=C2)O)C3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C29H30O3S/c1-2-3-19-29(25-16-14-24(15-17-25)23-12-8-5-9-13-23)21-26(30)27(28(31)32-29)33-20-18-22-10-6-4-7-11-22/h4-17,30H,2-3,18-21H2,1H3
InChIKey
UKIVMPSJEHCISM-UHFFFAOYSA-N
Compound name
2-butyl-4-hydroxy-5-(2-phenylethylsulfanyl)-2-(4-phenylphenyl)-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

458.19156 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.19884 213.8
[M+Na]+ 481.18078 218.9
[M-H]- 457.18428 224.6
[M+NH4]+ 476.22538 222.1
[M+K]+ 497.15472 212.5
[M+H-H2O]+ 441.18882 202.9
[M+HCOO]- 503.18976 226.4
[M+CH3COO]- 517.20541 221.3
[M+Na-2H]- 479.16623 213.2
[M]+ 458.19101 215.9
[M]- 458.19211 215.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe